4,4-difluoro-5-methyl-1,2,3,5,6,7,8,9-octahydrocycloocta[d]triazole;ethane

C11H21F2N3 — CID 169150474

IUPAC4,4-difluoro-5-methyl-1,2,3,5,6,7,8,9-octahydrocycloocta[d]triazole;ethane
SMILESCC.CC1CCCCC2=C(NNN2)C1(F)F
InChIInChI=1S/C9H15F2N3.C2H6/c1-6-4-2-3-5-7-8(9(6,10)11)13-14-12-7;1-2/h6,12-14H,2-5H2,1H3;1-2H3
InChIKeyIPWNHLCDKYPTLP-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.68
Rot. Bonds

About 4,4-difluoro-5-methyl-1,2,3,5,6,7,8,9-octahydrocycloocta[d]triazole;ethane

4,4-difluoro-5-methyl-1,2,3,5,6,7,8,9-octahydrocycloocta[d]triazole;ethane (PubChem CID 169150474) has the molecular formula C11H21F2N3 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4,4-difluoro-5-methyl-1,2,3,5,6,7,8,9-octahydrocycloocta[d]triazole;ethane.

Molecular Properties

Compound Name4,4-difluoro-5-methyl-1,2,3,5,6,7,8,9-octahydrocycloocta[d]triazole;ethane
PubChem CID169150474
Molecular FormulaC11H21F2N3
Molecular Weight233.31 g/mol
Exact Mass233.17
IUPAC Name4,4-difluoro-5-methyl-1,2,3,5,6,7,8,9-octahydrocycloocta[d]triazole;ethane
SMILESCC.CC1CCCCC2=C(NNN2)C1(F)F
InChIInChI=1S/C9H15F2N3.C2H6/c1-6-4-2-3-5-7-8(9(6,10)11)13-14-12-7;1-2/h6,12-14H,2-5H2,1H3;1-2H3
InChIKeyIPWNHLCDKYPTLP-UHFFFAOYSA-N
XLogP2.68
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4,4-difluoro-5-methyl-1,2,3,5,6,7,8,9-octahydrocycloocta[d]triazole;ethane with MolForge

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Related Compounds

9,9-difluoro-6-methyl-3-methylsulfanyl-2,4,5,6,7,8-hexahydro-1H-cycloocta[d]triazole
CID 138726041
(1Z)-3,3-difluoro-4-methylcyclooctene-1,2-diamine;ethane
CID 155745414
4,4-Difluoro-5-methyl-1,2,3,5,6,7,8,9-octahydrocycloocta[d]triazole
CID 164157090
(1Z)-3,3-difluoro-2-hydrazinyl-6-propan-2-ylcycloocten-1-amine
CID 166865390
(1Z)-2-[amino(methyl)amino]-8,8-difluoro-7-methylcycloocten-1-amine
CID 170135743
[[(1Z)-2-amino-4-(2,2-dimethylpropyl)-8,8-difluorocycloocten-1-yl]amino]-methylidyneazanium
CID 170190053
3-Fluoro-2-hydrazinyl-3-methylcycloocten-1-amine
CID 173985255
(1Z)-2-N,2-N-diamino-3,3-difluoro-6-methylcyclooctene-1,2-diamine
CID 177230257
(1Z)-3,3-difluoro-4-methylcyclooctene-1,2-diamine
CID 155745415
ethane;(1Z)-2-hydrazinyl-3-methylcycloocten-1-amine
CID 153352612
(1Z)-6-ethyl-2-hydrazinyl-5-methylcycloocten-1-amine
CID 154959014
5-ethyl-2,3,4,5,6,7,8,9-octahydro-1H-cycloocta[d]diazaphosphole
CID 166852665

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-5-methyl-1,2,3,5,6,7,8,9-octahydrocycloocta[d]triazole;ethane?
The IUPAC name of 4,4-difluoro-5-methyl-1,2,3,5,6,7,8,9-octahydrocycloocta[d]triazole;ethane (CID 169150474) is 4,4-difluoro-5-methyl-1,2,3,5,6,7,8,9-octahydrocycloocta[d]triazole;ethane.
What is the SMILES notation for 4,4-difluoro-5-methyl-1,2,3,5,6,7,8,9-octahydrocycloocta[d]triazole;ethane?
The canonical SMILES for 4,4-difluoro-5-methyl-1,2,3,5,6,7,8,9-octahydrocycloocta[d]triazole;ethane is CC.CC1CCCCC2=C(NNN2)C1(F)F.
What is the InChIKey of 4,4-difluoro-5-methyl-1,2,3,5,6,7,8,9-octahydrocycloocta[d]triazole;ethane?
The InChIKey is IPWNHLCDKYPTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3.C2H6/c1-6-4-2-3-5-7-8(9(6,10)11)13-14-12-7;1-2/h6,12-14H,2-5H2,1H3;1-2H3.
What are the key properties of 4,4-difluoro-5-methyl-1,2,3,5,6,7,8,9-octahydrocycloocta[d]triazole;ethane?
4,4-difluoro-5-methyl-1,2,3,5,6,7,8,9-octahydrocycloocta[d]triazole;ethane has a molecular weight of 233.31 g/mol, XLogP of 2.68, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-5-methyl-1,2,3,5,6,7,8,9-octahydrocycloocta[d]triazole;ethane is sourced from PubChem (CID 169150474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).